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D-Alanine, 1,1-Dimethylethyl Ester, Hydrochloride (1:1)
CAS: 59531-86-1 | C7H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59531-86-1
Molecular Formula:
C7H16ClNO2
Molecular Mass:
181.66 g/mol
Names and Synonyms:
D-Alanine, 1,1-Dimethylethyl Ester, Hydrochloride (1:1)
D-Alanine, 1,1-dimethylethyl ester, hydrochloride (1:1)
D-Alanine, 1,1-dimethylethyl ester, hydrochloride
D-Alanine tert-butyl ester hydrochloride
tert-Butyl (R)-2-aminopropanoate hydrochloride
tert-Butyl D-alaninate hydrochloride
(R)-Alanine tert-butyl ester hydrochloride
D-Alanine tert-butyl ester hydrochloride
Identifiers:
SMILES:
C[C@@H](N)C(=O)OC(C)(C)C.Cl
InChI:
InChI=1S/C7H15NO2.ClH/c1-5(8)6(9)10-7(2,3)4;/h5H,8H2,1-4H3;1H/t5-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.66 g/mol | CAS Common Chemistry |
| 181.66299999999998 g/mol | RDKit | |
| 181.086956432 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2.ClH/c1-5(8)6(9)10-7(2,3)4;/h5H,8H2,1-4H3;1H/t5-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WIQIWPPQGWGVHD-NUBCRITNSA-N | CAS Common Chemistry |
| Name | D-Alanine, 1,1-dimethylethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| LogP | 1.0970999999999997 | RDKit |
| Molar Refractivity | 46.742400000000025 | RDKit |
